6-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 722233
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(C1)O)C(=O)N(C)C
• Canonical SMILES: OC1CN(C1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C
• InChI: InChI=1S/C14H17ClN4O2/c1-17(2)14(21)13-11(8-18-6-10(20)7-18)19-5-9(15)3-4-12(19)16-13/h3-5,10,20H,6-8H2,1-2H3
• InChIKey: PJCNCTZLFXDBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-[(3-hydroxyazetidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.792357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.010819648
• LogD (pH = 7.4): 0.1056228
• Log P: 0.106974855
• 摩尔折射率: 81.6547 cm^3
• 极化性: 30.529272 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.16
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3